Asperumine (C18H25NO4)

Structural Information

Molecular Formula

SMILES

C/C=C(\C)/C(=O)OCC1=CCN2[C@H]1[C@H](CC2)OC(=O)/C(=C/C)/C

InChI

InChI=1S/C18H25NO4/c1-5-12(3)17(20)22-11-14-7-9-19-10-8-15(16(14)19)23-18(21)13(4)6-2/h5-7,15-16H,8-11H2,1-4H3/b12-5+,13-6+/t15-,16+/m0/s1

InChIKey

HMXNAWUWVBSLJC-ALOUTBNOSA-N

Compound name

[(7S,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (E)-2-methylbut-2-enoate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	320.185616	181.4
[M+Na]+	342.167558	185.8
[M-H]-	318.171064	183.7
[M+NH4]+	337.212163	198.8
[M+K]+	358.141498	183.6
[M+H-H2O]+	302.175600	175.5
[M+HCOO]-	364.176541	197.6
[M+CH3COO]-	378.192191	207.2
[M+Na-2H]-	340.153006	175.3
[M]+	319.17779142	183.3
[M]-	319.17888858	183.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

320.185616

181.4

[M+Na]+

342.167558

185.8

[M-H]-

318.171064

183.7

[M+NH4]+

337.212163

198.8

[M+K]+

358.141498

183.6

[M+H-H2O]+

302.175600

175.5

[M+HCOO]-

364.176541

197.6

[M+CH3COO]-

378.192191

207.2

[M+Na-2H]-

340.153006

175.3

[M]+

319.17779142

183.3

[M]-

319.17888858

183.3

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Asperumine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe